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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Ce2Sb4Rh3 by Materials Project

Ce2Rh3Sb4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Ce sites. In the first Ce site, Ce is bonded in a 2-coordinate geometry to six Rh and nine Sb atoms. There are a spread of Ce–Rh bond distances ranging from 3.28–3.57 Å. There are a spread of Ce–Sb bond distances ranging from 3.24–3.78 Å. In the second Ce site, Ce is bonded in a 7-coordinate geometry to eight Rh and nine Sb atoms. There are a spread of Ce–Rh bond distances ranging from 3.19–3.72 Å. There are a spread of Ce–Sb bond distances ranging from 3.33–3.81 Å. There are three inequivalent Rh sites. In the first Rh site, Rh is bonded in a 8-coordinate geometry to four Ce and four Sb atoms. There are a spread of Rh–Sb bond distances ranging from 2.61–2.65 Å. In the second Rh site, Rh is bonded in a 10-coordinate geometry to five Ce and five Sb atoms. There are a spread of Rh–Sb bond distances ranging from 2.62–2.70 Å. In the third Rh site, Rh is bonded in a 5-coordinate geometry to five Ce and five Sb atoms. There are a spread of Rh–Sb bond distances ranging from 2.57–2.66 Å. There are four inequivalent Sb sites. In the first Sb site, Sb is bonded in a 4-coordinate geometry to four Ce and four Rh atoms. In the second Sb site, Sb is bonded in a 3-coordinate geometry to five Ce and three Rh atoms. In the third Sb site, Sb is bonded in a 6-coordinate geometry to four Ce and three Rh atoms. In the fourth Sb site, Sb is bonded in a 6-coordinate geometry to five Ce and four Rh atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce3NiGe2 by Materials Project

Ce3NiGe2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Ce sites. In the first Ce site, Ce is bonded in a 6-coordinate geometry to one Ni and five Ge atoms. The Ce–Ni bond length is 2.94 Å. There are a spread of Ce–Ge bond distances ranging from 3.03–3.26 Å. In the second Ce site, Ce is bonded in a 7-coordinate geometry to two equivalent Ni and five Ge atoms. Both Ce–Ni bond lengths are 2.90 Å. There are a spread of Ce–Ge bond distances ranging from 3.07–3.58 Å. In the third Ce site, Ce is bonded in a 8-coordinate geometry to three equivalent Ni and five Ge atoms. There are two shorter (3.02 Å) and one longer (3.03 Å) Ce–Ni bond lengths. There are a spread of Ce–Ge bond distances ranging from 3.03–3.11 Å. Ni is bonded in a 9-coordinate geometry to six Ce and three Ge atoms. There are one shorter (2.51 Å) and two longer (2.52 Å) Ni–Ge bond lengths. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to eight Ce and one Ni atom. In the second Ge site, Ge is bonded in a 9-coordinate geometry to seven Ce and two equivalent Ni atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CeY(AlPd)2 by Materials Project

CeY(PdAl)2 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are three inequivalent Ce sites. In the first Ce site, Ce is bonded in a 5-coordinate geometry to five Pd atoms. There are a spread of Ce–Pd bond distances ranging from 2.95–3.02 Å. In the second Ce site, Ce is bonded in a 5-coordinate geometry to five Pd atoms. There are a spread of Ce–Pd bond distances ranging from 2.95–3.03 Å. In the third Ce site, Ce is bonded in a 5-coordinate geometry to five Pd atoms. There are a spread of Ce–Pd bond distances ranging from 2.97–3.03 Å. There are three inequivalent Y sites. In the first Y site, Y is bonded in a 5-coordinate geometry to five Pd atoms. There are a spread of Y–Pd bond distances ranging from 2.99–3.01 Å. In the second Y site, Y is bonded in a 5-coordinate geometry to five Pd and six Al atoms. There are a spread of Y–Pd bond distances ranging from 2.98–3.03 Å. There are two shorter (3.23 Å) and four longer (3.31 Å) Y–Al bond lengths. In the third Y site, Y is bonded in a 5-coordinate geometry to five Pd atoms. There are three shorter (3.00 Å) and two longer (3.02 Å) Y–Pd bond lengths. There are six inequivalent Pd sites. In the first Pd site, Pd is bonded in a 9-coordinate geometry to four Ce, two equivalent Y, and three Al atoms. There are a spread of Pd–Al bond distances ranging from 2.81–2.84 Å. In the second Pd site, Pd is bonded in a 9-coordinate geometry to two equivalent Ce, four Y, and three Al atoms. There are two shorter (2.80 Å) and one longer (2.82 Å) Pd–Al bond lengths. In the third Pd site, Pd is bonded in a 9-coordinate geometry to four Ce, two equivalent Y, and three Al atoms. There are a spread of Pd–Al bond distances ranging from 2.81–2.83 Å. In the fourth Pd site, Pd is bonded in a 9-coordinate geometry to two equivalent Ce, four Y, and three Al atoms. There are a spread of Pd–Al bond distances ranging from 2.80–2.82 Å. In the fifth Pd site, Pd is bonded in a 9-coordinate geometry to two Ce, one Y, and six Al atoms. There are a spread of Pd–Al bond distances ranging from 2.66–2.69 Å. In the sixth Pd site, Pd is bonded in a 9-coordinate geometry to one Ce, two Y, and six Al atoms. There are two shorter (2.65 Å) and four longer (2.67 Å) Pd–Al bond lengths. There are six inequivalent Al sites. In the first Al site, Al is bonded in a 4-coordinate geometry to four Pd atoms. In the second Al site, Al is bonded in a 12-coordinate geometry to two equivalent Y and four Pd atoms. In the third Al site, Al is bonded in a 4-coordinate geometry to two equivalent Y and four Pd atoms. In the fourth Al site, Al is bonded in a 4-coordinate geometry to four Pd atoms. In the fifth Al site, Al is bonded in a 4-coordinate geometry to two equivalent Y and four Pd atoms. In the sixth Al site, Al is bonded in a 4-coordinate geometry to four Pd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce3Sn5Au6 by Materials Project

Ce3Au6Sn5 crystallizes in the orthorhombic Pmmn space group. The structure is three-dimensional. there are two inequivalent Ce sites. In the first Ce site, Ce is bonded in a 12-coordinate geometry to eight Au and six Sn atoms. There are a spread of Ce–Au bond distances ranging from 3.40–3.72 Å. There are two shorter (3.46 Å) and four longer (3.47 Å) Ce–Sn bond lengths. In the second Ce site, Ce is bonded in a 1-coordinate geometry to eight Au and eight Sn atoms. There are a spread of Ce–Au bond distances ranging from 3.22–3.84 Å. There are a spread of Ce–Sn bond distances ranging from 3.38–3.77 Å. There are four inequivalent Au sites. In the first Au site, Au is bonded in a 10-coordinate geometry to four Ce, two equivalent Au, and four Sn atoms. Both Au–Au bond lengths are 3.09 Å. There are a spread of Au–Sn bond distances ranging from 2.77–2.88 Å. In the second Au site, Au is bonded in a 12-coordinate geometry to four Ce, four equivalent Au, and four Sn atoms. There are two shorter (2.78 Å) and two longer (3.00 Å) Au–Sn bond lengths. In the third Au site, Au is bonded in a 4-coordinate geometry to five Ce, one Au, and four Sn atoms. The Au–Au bond length is 2.90 Å. There are a spread of Au–Sn bond distances ranging from 2.67–2.88 Å. In the fourth Au site, Au is bonded in a 12-coordinate geometry to two equivalent Ce, two equivalent Au, and six Sn atoms. There are four shorter (3.05 Å) and two longer (3.22 Å) Au–Sn bond lengths. There are three inequivalent Sn sites. In the first Sn site, Sn is bonded in a 10-coordinate geometry to four Ce, five Au, and one Sn atom. The Sn–Sn bond length is 3.25 Å. In the second Sn site, Sn is bonded in a 5-coordinate geometry to five Ce and five Au atoms. In the third Sn site, Sn is bonded in a 12-coordinate geometry to four equivalent Ce, six Au, and two equivalent Sn atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce5P12Ru19 by Materials Project

Ce5Ru19P12 crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. there are two inequivalent Ce sites. In the first Ce site, Ce is bonded in a 12-coordinate geometry to ten Ru and six P atoms. There are a spread of Ce–Ru bond distances ranging from 3.08–3.37 Å. There are four shorter (3.08 Å) and two longer (3.10 Å) Ce–P bond lengths. In the second Ce site, Ce is bonded in a 6-coordinate geometry to nine Ru and six equivalent P atoms. There are six shorter (3.15 Å) and three longer (3.18 Å) Ce–Ru bond lengths. All Ce–P bond lengths are 3.01 Å. There are five inequivalent Ru sites. In the first Ru site, Ru is bonded in a 9-coordinate geometry to six equivalent Ce and three equivalent P atoms. All Ru–P bond lengths are 2.35 Å. In the second Ru site, Ru is bonded in a distorted single-bond geometry to six Ru and five P atoms. There are two shorter (2.86 Å) and four longer (2.90 Å) Ru–Ru bond lengths. There are one shorter (2.29 Å) and four longer (2.81 Å) Ru–P bond lengths. In the third Ru site, Ru is bonded in a 12-coordinate geometry to two equivalent Ce, four equivalent Ru, and four P atoms. All Ru–Ru bond lengths are 2.83 Å. There are two shorter (2.31 Å) and two longer (2.34 Å) Ru–P bond lengths. In the fourth Ru site, Ru is bonded in a 12-coordinate geometry to three Ce, five Ru, and four P atoms. Both Ru–Ru bond lengths are 2.83 Å. There are a spread of Ru–P bond distances ranging from 2.37–2.42 Å. In the fifth Ru site, Ru is bonded in a 12-coordinate geometry to three Ce, five Ru, and four P atoms. The Ru–Ru bond length is 2.77 Å. There are a spread of Ru–P bond distances ranging from 2.32–2.52 Å. There are three inequivalent P sites. In the first P site, P is bonded in a 9-coordinate geometry to four equivalent Ce and five Ru atoms. In the second P site, P is bonded in a 9-coordinate geometry to two equivalent Ce and seven Ru atoms. In the third P site, P is bonded in a 9-coordinate geometry to two equivalent Ce and seven Ru atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Synthesis and Characterization of Solvated and Base-Free Cerium(III) Mixed-Sandwich Complexes

A series of solvated complexes: [(C8H8)Ln(C5Me4R)(DME)] Ln = La, R = -Me; (La-2) Ln = Ce, R = -Me, -SiMe3, -H; (Ce-2, Ce-3, Ce-4), [(dbCOT)Ln(C5Me5)(DME)] (Ln-6), (dbCOT2- = dibenzocyclooctadienide; Ln = Ce, La), [(dbCOT)Ce(C5Me4H)(DME)] (Ce-7) and [(hdcCOT)Ce(C5Me5)(DME)] (Ce-8) (hdcCOT2- = hexahydrodicyclopentacyclooctatetraenide) and base-free mixed-sandwich complexes [(C8H8)Ce(C5Me5)] (Ce-9), [(C8H8)Ce(C5Me4H) (Ce-10) and [(hdcCOT)Ce(C5Me5)] (Ce-11) of the early lanthanide metals cerium and lanthanum comprising variable cyclopentadienide (Cp-) and cyclooctatetraenide (COT2-) ligands is described. To evaluate the effect of cyclopentadienide and cyclooctatetraenide ligands on the characteristics of these complexes, their solid-state structural, electrochemical, and photophysical properties were studied and accompanied by theoretical calculations. To further evaluate the effect of ligands on the topology of the complexes and the reducing properties of the complexes, syntheses of several base-free congeners were pursued, which led to isolation of the first base-free monomeric and polymeric Ce(III) mixed-sandwich compounds.

Lanthanides↗
DOE OSTI2024

Bioproduction of cerium-bearing magnetite and application to improve carbon-black supported platinum catalysts

Biogeochemical processing of metals including the fabrication of novel nanomaterials from metal contaminated waste streams by microbial cells is an area of intense interest in the environmental sciences. Here we focus on the fate of Ce during the microbial reduction of a suite of Ce-bearing ferrihydrites with between 0.2 and 4.2 mol% Ce. Cerium K-edge X-ray absorption near edge structure (XANES) analyses showed that trivalent and tetravalent cerium co-existed, with a higher proportion of tetravalent cerium observed with increasing Ce-bearing of the ferrihydrite. The subsurface metal-reducing bacterium Geobacter sulfurreducens was used to bioreduce Ce-bearing ferrihydrite, and with 0.2 mol% and 0.5 mol% Ce, an Fe(II)-bearing mineral, magnetite (Fe(II)(III) 2 O 4 ), formed alongside a small amount of goethite (FeOOH). At higher Ce-doping (1.4 mol% and 4.2 mol%) Fe(III) bioreduction was inhibited and goethite dominated the final products. During microbial Fe(III) reduction Ce was not released to solution, suggesting Ce remained associated with the Fe minerals during redox cycling, even at high Ce loadings. In addition, Fe L 2,3 X-ray magnetic circular dichroism (XMCD) analyses suggested that Ce partially incorporated into the Fe(III) crystallographic sites in the magnetite. The use of Ce-bearing biomagnetite prepared in this study was tested for hydrogen fuel cell catalyst applications. Platinum/carbon black electrodes were fabricated, containing 10% biomagnetite with 0.2 mol% Ce in the catalyst. The addition of bioreduced Ce-magnetite improved the electrode durability when compared to a normal Pt/CB catalyst. Different concentrations of Ce can inhibit the bioreduction of Fe(III) minerals, resulting in the formation of different bioreduction products. Bioprocessing of Fe-minerals to form Ce-containing magnetite (potentially from waste sources) offers a sustainable route to the production of fuel cell catalysts with improved performance.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2020

Materials Data on Ce15B8N25 by Materials Project

Ce15B8N25 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. there are three inequivalent Ce+3.40+ sites. In the first Ce+3.40+ site, Ce+3.40+ is bonded in a 9-coordinate geometry to nine N3- atoms. There are a spread of Ce–N bond distances ranging from 2.29–2.97 Å. In the second Ce+3.40+ site, Ce+3.40+ is bonded in a 8-coordinate geometry to eight N3- atoms. There are a spread of Ce–N bond distances ranging from 2.27–2.82 Å. In the third Ce+3.40+ site, Ce+3.40+ is bonded in a 8-coordinate geometry to eight N3- atoms. There are a spread of Ce–N bond distances ranging from 2.40–2.75 Å. There are two inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three equivalent N3- atoms. All B–N bond lengths are 1.46 Å. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three N3- atoms. There are a spread of B–N bond distances ranging from 1.46–1.49 Å. There are five inequivalent N3- sites. In the first N3- site, N3- is bonded in a 1-coordinate geometry to five Ce+3.40+ and one B3+ atom. In the second N3- site, N3- is bonded in an octahedral geometry to six equivalent Ce+3.40+ atoms. In the third N3- site, N3- is bonded in a distorted single-bond geometry to five Ce+3.40+ and one B3+ atom. In the fourth N3- site, N3- is bonded in a 1-coordinate geometry to five Ce+3.40+ and one B3+ atom. In the fifth N3- site, N3- is bonded in a distorted single-bond geometry to five Ce+3.40+ and one B3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CeGa4Os by Materials Project

CeOsGa4 crystallizes in the orthorhombic Pmma space group. The structure is three-dimensional. there are two inequivalent Ce sites. In the first Ce site, Ce is bonded in a 10-coordinate geometry to twelve Ga atoms. There are a spread of Ce–Ga bond distances ranging from 3.05–3.51 Å. In the second Ce site, Ce is bonded in a 12-coordinate geometry to four equivalent Os and twelve Ga atoms. All Ce–Os bond lengths are 3.48 Å. There are a spread of Ce–Ga bond distances ranging from 2.99–3.45 Å. There are two inequivalent Os sites. In the first Os site, Os is bonded in a 12-coordinate geometry to eight Ga atoms. There are a spread of Os–Ga bond distances ranging from 2.59–2.67 Å. In the second Os site, Os is bonded in a 8-coordinate geometry to two equivalent Ce and eight Ga atoms. There are a spread of Os–Ga bond distances ranging from 2.58–2.70 Å. There are six inequivalent Ga sites. In the first Ga site, Ga is bonded to six Ce and six Ga atoms to form face-sharing GaCe6Ga6 cuboctahedra. There are two shorter (2.78 Å) and four longer (2.80 Å) Ga–Ga bond lengths. In the second Ga site, Ga is bonded in a 10-coordinate geometry to two equivalent Ce, two equivalent Os, and six Ga atoms. There are four shorter (2.70 Å) and two longer (2.86 Å) Ga–Ga bond lengths. In the third Ga site, Ga is bonded in a 10-coordinate geometry to two equivalent Ce, three Os, and five Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.77–2.81 Å. In the fourth Ga site, Ga is bonded in a 5-coordinate geometry to four Ce, two equivalent Os, and one Ga atom. In the fifth Ga site, Ga is bonded in a 2-coordinate geometry to three Ce, two Os, and four Ga atoms. The Ga–Ga bond length is 2.77 Å. In the sixth Ga site, Ga is bonded in a 10-coordinate geometry to two Ce, two equivalent Os, and six Ga atoms. The Ga–Ga bond length is 2.80 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CeMgSi2 by Materials Project

CeMgSi2 crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Mg is bonded in a distorted square co-planar geometry to four Si atoms. There are two shorter (2.75 Å) and two longer (2.76 Å) Mg–Si bond lengths. Ce is bonded in a 10-coordinate geometry to ten Si atoms. There are a spread of Ce–Si bond distances ranging from 3.09–3.20 Å. There are eight inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to four equivalent Mg, four equivalent Ce, and one Si atom. All Si–Ce bond lengths are 3.16 Å. The Si–Si bond length is 2.31 Å. In the second Si site, Si is bonded in a 9-coordinate geometry to four equivalent Mg, four equivalent Ce, and one Si atom. The Si–Si bond length is 2.31 Å. In the third Si site, Si is bonded in a 9-coordinate geometry to four equivalent Mg, four equivalent Ce, and one Si atom. There are two shorter (2.75 Å) and two longer (2.76 Å) Si–Mg bond lengths. All Si–Ce bond lengths are 3.16 Å. The Si–Si bond length is 2.31 Å. In the fourth Si site, Si is bonded in a 9-coordinate geometry to six equivalent Ce and three Si atoms. There are two shorter (3.09 Å) and four longer (3.20 Å) Si–Ce bond lengths. Both Si–Si bond lengths are 2.35 Å. In the fifth Si site, Si is bonded in a 9-coordinate geometry to six equivalent Ce and three Si atoms. Both Si–Si bond lengths are 2.35 Å. In the sixth Si site, Si is bonded in a 9-coordinate geometry to six equivalent Ce and three Si atoms. The Si–Si bond length is 2.31 Å. In the seventh Si site, Si is bonded in a 9-coordinate geometry to four equivalent Mg, four equivalent Ce, and one Si atom. There are two shorter (2.75 Å) and two longer (2.76 Å) Si–Mg bond lengths. All Si–Ce bond lengths are 3.16 Å. The Si–Si bond length is 2.31 Å. In the eighth Si site, Si is bonded in a 9-coordinate geometry to six equivalent Ce and three Si atoms. There are two shorter (3.09 Å) and four longer (3.20 Å) Si–Ce bond lengths. There are one shorter (2.31 Å) and two longer (2.35 Å) Si–Si bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce2CuGe6 by Materials Project

Ce2CuGe6 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are two inequivalent Ce sites. In the first Ce site, Ce is bonded in a 4-coordinate geometry to four equivalent Cu and ten Ge atoms. All Ce–Cu bond lengths are 3.17 Å. There are a spread of Ce–Ge bond distances ranging from 3.15–3.40 Å. In the second Ce site, Ce is bonded in a 10-coordinate geometry to ten Ge atoms. There are a spread of Ce–Ge bond distances ranging from 3.04–3.21 Å. Cu is bonded in a 9-coordinate geometry to four equivalent Ce and five Ge atoms. There are a spread of Cu–Ge bond distances ranging from 2.36–2.44 Å. There are six inequivalent Ge sites. In the first Ge site, Ge is bonded in a 2-coordinate geometry to two equivalent Ce, two equivalent Cu, and five Ge atoms. There are one shorter (2.49 Å) and four longer (2.93 Å) Ge–Ge bond lengths. In the second Ge site, Ge is bonded in a 2-coordinate geometry to two equivalent Ce, two equivalent Cu, and five Ge atoms. The Ge–Ge bond length is 2.50 Å. In the third Ge site, Ge is bonded in a 7-coordinate geometry to two equivalent Ce and five Ge atoms. All Ge–Ge bond lengths are 2.93 Å. In the fourth Ge site, Ge is bonded in a 7-coordinate geometry to two equivalent Ce and five Ge atoms. In the fifth Ge site, Ge is bonded in a 8-coordinate geometry to six Ce and two equivalent Ge atoms. Both Ge–Ge bond lengths are 2.56 Å. In the sixth Ge site, Ge is bonded in a 1-coordinate geometry to six Ce, one Cu, and two equivalent Ge atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce12InPt7 by Materials Project

Ce12Pt7In crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. there are three inequivalent Ce sites. In the first Ce site, Ce is bonded in a 6-coordinate geometry to five Pt and one In atom. There are a spread of Ce–Pt bond distances ranging from 2.93–3.33 Å. The Ce–In bond length is 3.35 Å. In the second Ce site, Ce is bonded in a distorted linear geometry to five Pt atoms. There are a spread of Ce–Pt bond distances ranging from 2.76–3.65 Å. In the third Ce site, Ce is bonded in a 4-coordinate geometry to four Pt atoms. There are two shorter (2.99 Å) and two longer (3.03 Å) Ce–Pt bond lengths. There are three inequivalent Pt sites. In the first Pt site, Pt is bonded in a 1-coordinate geometry to eight Ce atoms. In the second Pt site, Pt is bonded in a 9-coordinate geometry to nine Ce atoms. In the third Pt site, Pt is bonded in a 8-coordinate geometry to eight equivalent Ce atoms. In is bonded in a body-centered cubic geometry to eight equivalent Ce atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce21Fe8Bi7C12 by Materials Project

Ce21Fe8C12Bi7 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are three inequivalent Ce sites. In the first Ce site, Ce is bonded in a distorted L-shaped geometry to two equivalent C and three Bi atoms. Both Ce–C bond lengths are 2.46 Å. There are two shorter (3.38 Å) and one longer (3.91 Å) Ce–Bi bond lengths. In the second Ce site, Ce is bonded in a 6-coordinate geometry to three equivalent C and three equivalent Bi atoms. All Ce–C bond lengths are 2.60 Å. All Ce–Bi bond lengths are 3.35 Å. In the third Ce site, Ce is bonded in an octahedral geometry to six equivalent Bi atoms. All Ce–Bi bond lengths are 3.35 Å. Fe is bonded in a trigonal planar geometry to three equivalent C atoms. All Fe–C bond lengths are 1.93 Å. C is bonded to four Ce and two equivalent Fe atoms to form distorted CCe4Fe2 octahedra that share corners with two equivalent BiCe12 cuboctahedra and edges with five equivalent CCe4Fe2 octahedra. There are two inequivalent Bi sites. In the first Bi site, Bi is bonded in a 9-coordinate geometry to nine Ce atoms. In the second Bi site, Bi is bonded to twelve equivalent Ce atoms to form BiCe12 cuboctahedra that share corners with twenty-four equivalent CCe4Fe2 octahedra. The corner-sharing octahedral tilt angles are 43°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce4(LuS2)11 by Materials Project

Ce4Lu11S22 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are six inequivalent Lu sites. In the first Lu site, Lu is bonded to six S atoms to form a mixture of edge and corner-sharing LuS6 octahedra. The corner-sharing octahedra tilt angles range from 48–59°. There are a spread of Lu–S bond distances ranging from 2.60–2.72 Å. In the second Lu site, Lu is bonded to six S atoms to form a mixture of edge and corner-sharing LuS6 octahedra. The corner-sharing octahedra tilt angles range from 48–59°. There are a spread of Lu–S bond distances ranging from 2.60–2.72 Å. In the third Lu site, Lu is bonded to six S atoms to form LuS6 octahedra that share corners with three equivalent LuS6 octahedra, corners with two equivalent LuS7 pentagonal bipyramids, and edges with four LuS6 octahedra. The corner-sharing octahedra tilt angles range from 50–63°. There are a spread of Lu–S bond distances ranging from 2.60–2.73 Å. In the fourth Lu site, Lu is bonded to six S atoms to form LuS6 octahedra that share corners with three equivalent LuS6 octahedra, a cornercorner with one LuS7 pentagonal bipyramid, edges with four equivalent LuS6 octahedra, and edges with two equivalent LuS7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 50–63°. There are a spread of Lu–S bond distances ranging from 2.62–2.73 Å. In the fifth Lu site, Lu is bonded to seven S atoms to form distorted LuS7 pentagonal bipyramids that share corners with three LuS6 octahedra, edges with two equivalent LuS6 octahedra, and edges with four equivalent LuS7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 39–50°. There are a spread of Lu–S bond distances ranging from 2.64–2.84 Å. In the sixth Lu site, Lu is bonded to six S atoms to form a mixture of edge and corner-sharing LuS6 octahedra. The corner-sharing octahedral tilt angles are 55°. There are four shorter (2.67 Å) and two longer (2.71 Å) Lu–S bond lengths. There are two inequivalent Ce sites. In the first Ce site, Ce is bonded in a 8-coordinate geometry to eight S atoms. There are a spread of Ce–S bond distances ranging from 2.89–3.01 Å. In the second Ce site, Ce is bonded in a 7-coordinate geometry to eight S atoms. There are a spread of Ce–S bond distances ranging from 2.87–3.38 Å. There are eleven inequivalent S sites. In the first S site, S is bonded to three Lu and two equivalent Ce atoms to form SCe2Lu3 square pyramids that share corners with four SCe2Lu3 square pyramids, corners with two equivalent SCe3Lu2 trigonal bipyramids, corners with two equivalent SCeLu3 trigonal pyramids, edges with four SCe2Lu3 square pyramids, and edges with three SCe3Lu2 trigonal bipyramids. In the second S site, S is bonded to three Lu and one Ce atom to form SCeLu3 trigonal pyramids that share corners with four SCe2Lu3 square pyramids, corners with two SCe2Lu3 trigonal bipyramids, corners with five SCeLu3 trigonal pyramids, edges with three SCe2Lu3 square pyramids, and edges with two equivalent SCe3Lu2 trigonal bipyramids. In the third S site, S is bonded in a rectangular see-saw-like geometry to four Lu atoms. In the fourth S site, S is bonded to two equivalent Lu and three Ce atoms to form distorted SCe3Lu2 trigonal bipyramids that share corners with six SCe2Lu3 square pyramids, corners with four equivalent SLu4 trigonal pyramids, edges with two SCe2Lu3 square pyramids, edges with six SCe3Lu2 trigonal bipyramids, and edges with three SCeLu3 trigonal pyramids. In the fifth S site, S is bonded in a rectangular see-saw-like geometry to four Lu atoms. In the sixth S site, S is bonded to three Lu and two equivalent Ce atoms to form SCe2Lu3 square pyramids that share corners with six SCe3Lu2 trigonal bipyramids, corners with two equivalent SCeLu3 trigonal pyramids, edges with four SCe2Lu3 square pyramids, edges with two SCe2Lu3 trigonal bipyramids, and an edgeedge with one SCeLu3 trigonal pyramid. In the seventh S site, S is bonded to three Lu and two equivalent Ce atoms to form SCe2Lu3 trigonal bipyramids that share corners with two equivalent SCe2Lu3 square pyramids, corners with two equivalent SCe3Lu2 trigonal bipyramids, corners with two SCeLu3 trigonal pyramids, an edgeedge with one SCe2Lu3 square pyramid, edges with five SCe3Lu2 trigonal bipyramids, and edges with two equivalent SLu4 trigonal pyramids. In the eighth S site, S is bonded to three Lu and two equivalent Ce atoms to form SCe2Lu3 square pyramids that share corners with two equivalent SCe2Lu3 square pyramids, corners with four SCe3Lu2 trigonal bipyramids, edges with five SCe2Lu3 square pyramids, an edgeedge with one SCe3Lu2 trigonal bipyramid, and edges with two equivalent SCeLu3 trigonal pyramids. In the ninth S site, S is bonded to two equivalent Lu and three Ce atoms to form distorted SCe3Lu2 trigonal bipyramids that share corners with four SCe2Lu3 square pyramids, corners with two equivalent SCe2Lu3 trigonal bipyramids, a cornercorner with one SCeLu3 trigonal pyramid, edges with three SCe2Lu3 square pyramids, and edges with five SCe3Lu2 trigonal bipyramids. In the tenth S site, S is bonded to four Lu atoms to form distorted SLu4 trigonal pyramids that share corners with five SCe3Lu2 trigonal bipyramids, corners with five SCeLu3 trigonal pyramids, edges with three SCe3Lu2 trigonal bipyramids, and edges with two equivalent SLu4 trigonal pyramids. In the eleventh S site, S is bonded in a 4-coordinate geometry to three Lu and one Ce atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce2(CuGe)3 by Materials Project

Ce2(CuGe)3 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are two inequivalent Ce sites. In the first Ce site, Ce is bonded in a 12-coordinate geometry to eight Cu and six Ge atoms. There are a spread of Ce–Cu bond distances ranging from 3.12–3.29 Å. There are four shorter (3.19 Å) and two longer (3.22 Å) Ce–Ge bond lengths. In the second Ce site, Ce is bonded in a 12-coordinate geometry to six Cu and eight Ge atoms. There are two shorter (3.18 Å) and four longer (3.26 Å) Ce–Cu bond lengths. There are four shorter (3.13 Å) and four longer (3.25 Å) Ce–Ge bond lengths. There are three inequivalent Cu sites. In the first Cu site, Cu is bonded in a 3-coordinate geometry to six Ce and three Ge atoms. There are one shorter (2.33 Å) and two longer (2.36 Å) Cu–Ge bond lengths. In the second Cu site, Cu is bonded in a 12-coordinate geometry to four Ce, two equivalent Cu, and six Ge atoms. Both Cu–Cu bond lengths are 2.50 Å. There are two shorter (2.50 Å) and four longer (2.97 Å) Cu–Ge bond lengths. In the third Cu site, Cu is bonded in a 3-coordinate geometry to four equivalent Ce, two equivalent Cu, and three Ge atoms. There are one shorter (2.39 Å) and two longer (2.40 Å) Cu–Ge bond lengths. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to four equivalent Ce, three Cu, and two equivalent Ge atoms. Both Ge–Ge bond lengths are 2.60 Å. In the second Ge site, Ge is bonded in a 2-coordinate geometry to four Ce, six Cu, and two equivalent Ge atoms. In the third Ge site, Ge is bonded in a 3-coordinate geometry to six Ce and three Cu atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce2NiSn2Pt by Materials Project

Ce2PtNiSn2 crystallizes in the orthorhombic Pmc2_1 space group. The structure is three-dimensional. there are two inequivalent Ce sites. In the first Ce site, Ce is bonded in a 1-coordinate geometry to two equivalent Pt, four equivalent Ni, and six Sn atoms. There are one shorter (3.00 Å) and one longer (3.56 Å) Ce–Pt bond lengths. There are two shorter (3.18 Å) and two longer (3.34 Å) Ce–Ni bond lengths. There are a spread of Ce–Sn bond distances ranging from 3.15–3.33 Å. In the second Ce site, Ce is bonded in a 12-coordinate geometry to four equivalent Pt, two equivalent Ni, and six Sn atoms. There are two shorter (3.23 Å) and two longer (3.27 Å) Ce–Pt bond lengths. There are one shorter (3.05 Å) and one longer (3.50 Å) Ce–Ni bond lengths. There are a spread of Ce–Sn bond distances ranging from 3.26–3.39 Å. Pt is bonded in a 9-coordinate geometry to six Ce and four Sn atoms. There are a spread of Pt–Sn bond distances ranging from 2.74–2.96 Å. Ni is bonded in a 10-coordinate geometry to six Ce and four Sn atoms. There are a spread of Ni–Sn bond distances ranging from 2.63–2.82 Å. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a 10-coordinate geometry to six Ce, two equivalent Pt, and two equivalent Ni atoms. In the second Sn site, Sn is bonded in a 10-coordinate geometry to six Ce, two equivalent Pt, and two equivalent Ni atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce2Al6CuAu by Materials Project

Ce2AuCuAl6 crystallizes in the tetragonal P4mm space group. The structure is three-dimensional. there are two inequivalent Ce sites. In the first Ce site, Ce is bonded in a 4-coordinate geometry to four equivalent Cu and twelve Al atoms. All Ce–Cu bond lengths are 3.36 Å. There are a spread of Ce–Al bond distances ranging from 3.18–3.40 Å. In the second Ce site, Ce is bonded in a 8-coordinate geometry to four equivalent Au and twelve Al atoms. All Ce–Au bond lengths are 3.38 Å. There are a spread of Ce–Al bond distances ranging from 3.19–3.58 Å. Au is bonded in a 5-coordinate geometry to four equivalent Ce and five Al atoms. There are one shorter (2.48 Å) and four longer (2.55 Å) Au–Al bond lengths. Cu is bonded in a 5-coordinate geometry to four equivalent Ce and five Al atoms. There are one shorter (2.37 Å) and four longer (2.46 Å) Cu–Al bond lengths. There are four inequivalent Al sites. In the first Al site, Al is bonded in a distorted bent 120 degrees geometry to four Ce and two equivalent Cu atoms. In the second Al site, Al is bonded in a distorted bent 120 degrees geometry to four Ce and two equivalent Au atoms. In the third Al site, Al is bonded in a distorted single-bond geometry to four equivalent Ce and one Au atom. In the fourth Al site, Al is bonded in a distorted single-bond geometry to four equivalent Ce and one Cu atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce4CdIr by Materials Project

Ce4IrCd crystallizes in the cubic F-43m space group. The structure is three-dimensional. there are three inequivalent Ce sites. In the first Ce site, Ce is bonded in a 3-coordinate geometry to three equivalent Ir and three equivalent Cd atoms. All Ce–Ir bond lengths are 2.89 Å. All Ce–Cd bond lengths are 3.47 Å. In the second Ce site, Ce is bonded in a distorted bent 150 degrees geometry to two equivalent Ir and two equivalent Cd atoms. Both Ce–Ir bond lengths are 2.84 Å. Both Ce–Cd bond lengths are 3.49 Å. In the third Ce site, Ce is bonded in a 4-coordinate geometry to two equivalent Ir and two equivalent Cd atoms. Both Ce–Ir bond lengths are 3.52 Å. Both Ce–Cd bond lengths are 3.34 Å. Ir is bonded in a 6-coordinate geometry to nine Ce atoms. Cd is bonded to nine Ce and three equivalent Cd atoms to form a mixture of distorted corner and face-sharing CdCe9Cd3 cuboctahedra. All Cd–Cd bond lengths are 3.09 Å.

36 MATERIALS SCIENCE↗